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Quantum Chemistry Program Exchange (QCPE #455), Department of Chemistry, Indiana University: Bloomington, IN.
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MOPAC version 6.0, Quantum Chemistry Program Exchange (QCPE #455), Department of Chemistry, Indiana University: Bloomington, IN.
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MOPAC Version 6.0
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49
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0343250171
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Frequency-dependent hyperpolarizabilities were computed from the AM1 geometries using the ZINDO sum-over-states program (1907 nm, summed over the lowest 45 excited states using single pair excitations from the highest 12 occupied orbitais into the lowest 12 unoccupied orbitals.) (ZINDO, version 96.0/4.0.0, Biosym/MSI: San Diego CA, 1996).
-
Frequency-dependent hyperpolarizabilities were computed from the AM1 geometries using the ZINDO sum-over-states program (1907 nm, summed over the lowest 45 excited states using single pair excitations from the highest 12 occupied orbitais into the lowest 12 unoccupied orbitals.) (ZINDO, version 96.0/4.0.0, Biosym/MSI: San Diego CA, 1996).
-
-
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50
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0342380672
-
-
53-55 are shown below. The dipole moment of thiazole displays approximately equal components parallel and perpendicular to the direction of 2,5-disubstitution. The terms "matched" and "mismatched" are not intended to suggested that the dipole of the thiazole moiety is perfectly coincident with the overall molecular dipole. (matrix presented)
-
53-55 are shown below. The dipole moment of thiazole displays approximately equal components parallel and perpendicular to the direction of 2,5-disubstitution. The terms "matched" and "mismatched" are not intended to suggested that the dipole of the thiazole moiety is perfectly coincident with the overall molecular dipole. (matrix presented)
-
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51
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0342815664
-
-
Note that the molecular structure for compound If-the molecule studied by Dirk et al. - is incorrectly depicted in the paper by Varanasi et al. The thiazole ring should have the opposite regiochemical orientation
-
Note that the molecular structure for compound If-the molecule studied by Dirk et al. - is incorrectly depicted in the paper by Varanasi et al. The thiazole ring should have the opposite regiochemical orientation.
-
-
-
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58
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0342815665
-
-
We used the same methods as Albert et al. to compute the π-electron density at C2 and C5 for the heteroaromatics described in Table 1
-
We used the same methods as Albert et al. to compute the π-electron density at C2 and C5 for the heteroaromatics described in Table 1.
-
-
-
-
59
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0343250166
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27, and 28 is supplied in the Supporting Information
-
Data for the four computed isomers for compounds 3, 4, 8, 17, 18, 27, and 28 is supplied in the Supporting Information.
-
Data for the Four Computed Isomers for Compounds 3, 4, 8, 17
, vol.18
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61
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37049069658
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Hutchings et al. report a similar comparison of four rotational isomers for two dicyanovinyl thiophene chromophores: Hutchings, M. G.; Ferguson, I.; McGeein, D. J.; Morley, J. O.; Zyss, J.; Ledoux, I. J. Chem. Soc. Perkin Trans. 2 1995, 1, 171.
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62
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0342815663
-
-
In generating the "planar" structures from the optimized structures, the position of the diethylamine moiety with respect to the adjacent aromatic ring was not altered. The dihedral angles not associated with the amine are 180° ± 1°
-
In generating the "planar" structures from the optimized structures, the position of the diethylamine moiety with respect to the adjacent aromatic ring was not altered. The dihedral angles not associated with the amine are 180° ± 1°.
-
-
-
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